3-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]propanoate

C14H12NO6- — CID 6954108

IUPAC3-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]propanoate
SMILESO=C([O-])CCNC(=O)Cc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C14H13NO6/c16-9-1-2-10-8(6-14(20)21-11(10)7-9)5-12(17)15-4-3-13(18)19/h1-2,6-7,16H,3-5H2,(H,15,17)(H,18,19)/p-1
InChIKeyQLSUBFSMMXVCSW-UHFFFAOYSA-M
MW290.25 g/mol
LogP-0.70
Rot. Bonds5

About 3-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]propanoate

3-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]propanoate (PubChem CID 6954108) has the molecular formula C14H12NO6- and a molecular weight of 290.25 g/mol. Its IUPAC name is 3-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]propanoate.

Molecular Properties

Compound Name3-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]propanoate
PubChem CID6954108
Molecular FormulaC14H12NO6-
Molecular Weight290.25 g/mol
Exact Mass290.07
IUPAC Name3-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]propanoate
SMILESO=C([O-])CCNC(=O)Cc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C14H13NO6/c16-9-1-2-10-8(6-14(20)21-11(10)7-9)5-12(17)15-4-3-13(18)19/h1-2,6-7,16H,3-5H2,(H,15,17)(H,18,19)/p-1
InChIKeyQLSUBFSMMXVCSW-UHFFFAOYSA-M
XLogP-0.70
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

5-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]pentylcarbamic acid
CID 87148125
tert-butyl N-[2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]ethyl]carbamate
CID 86625974
2-(7-hydroxy-2-oxochromen-4-yl)-N-[2-[(2-methylpropan-2-yl)oxyamino]ethyl]acetamide
CID 87635198
methyl N-[[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]methyl]carbamate
CID 59445812
4-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]-N-[(3S)-2-oxooxolan-3-yl]butanamide
CID 164887624
3-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid
CID 43466420
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514
methyl 5-(7-hydroxy-2-oxochromen-4-yl)-4-oxopentanoate
CID 158000063
4-(bromomethyl)-7-hydroxychromen-2-one
CID 5465897
3-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]propanoic acid
CID 60987026
2-(7-hydroxy-2-oxochromen-4-yl)-N'-[2-(4-hydroxy-2-oxochromen-3-yl)-2-oxoethyl]acetohydrazide
CID 91289685
(2S)-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexanoic acid
CID 6351511

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]propanoate?
The IUPAC name of 3-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]propanoate (CID 6954108) is 3-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]propanoate.
What is the SMILES notation for 3-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]propanoate?
The canonical SMILES for 3-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]propanoate is O=C([O-])CCNC(=O)Cc1cc(=O)oc2cc(O)ccc12.
What is the InChIKey of 3-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]propanoate?
The InChIKey is QLSUBFSMMXVCSW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13NO6/c16-9-1-2-10-8(6-14(20)21-11(10)7-9)5-12(17)15-4-3-13(18)19/h1-2,6-7,16H,3-5H2,(H,15,17)(H,18,19)/p-1.
What are the key properties of 3-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]propanoate?
3-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]propanoate has a molecular weight of 290.25 g/mol, XLogP of -0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]propanoate is sourced from PubChem (CID 6954108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).